56593130 -OEChem-05052416593D 53 57 0 0 0 0 0 0 0999 V2000 -3.3424 0.1637 -2.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 -3.6411 -0.7911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 -1.5967 0.2823 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2987 -2.0770 -0.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3007 -0.9418 -0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4715 -2.9142 -1.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3176 -2.1317 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7123 -1.7080 0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 -0.1262 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7909 -0.2125 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 0.5328 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5088 0.0252 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -2.5027 -0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.0334 -1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 0.4369 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 1.9229 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5848 -0.2542 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 1.4847 -0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 1.8191 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 2.5618 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 -2.2284 -1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7229 0.5474 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 2.2098 -1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 -1.3030 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 2.0515 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 0.3001 1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 3.5018 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 -1.5504 2.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 3.3437 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 -0.7489 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9492 4.0687 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 -3.2241 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -1.7461 2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -2.1716 -0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4417 -2.0510 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6285 0.2401 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8633 0.1547 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9338 -0.1315 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 2.5142 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 2.3160 0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0335 3.6385 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -2.6369 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 1.3700 -0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 1.7827 -2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5233 -1.9434 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 1.5108 1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -0.6292 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5612 0.9242 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 4.0651 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2049 -2.3652 2.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3415 3.7822 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2298 -0.9411 3.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5582 5.0735 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 47 1 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 14 21 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 29 2 0 0 0 0 25 46 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 31 2 0 0 0 0 27 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 56593130 > 1 > 1 24 75 113 3 99 90 122 12 129 22 36 120 68 47 64 87 101 121 125 132 26 108 95 31 78 23 18 128 80 72 15 102 70 118 88 57 104 41 119 50 45 32 111 21 105 124 115 53 82 58 25 112 52 20 14 123 86 103 116 81 98 93 85 89 17 79 34 84 63 6 69 28 91 117 94 67 37 62 56 19 9 127 100 35 130 83 73 4 46 60 11 77 106 16 10 126 48 55 107 65 30 96 110 114 7 2 51 74 131 59 49 71 39 27 92 33 54 13 38 44 76 66 8 109 40 43 29 42 97 61 5 > 47 1 -0.68 10 -0.14 11 -0.14 12 0.75 13 0.64 14 0.11 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 38 0.15 39 0.15 4 0.83 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.71 7 0.3 8 0.14 9 0.44 > 5.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 5 acceptor 1 6 acceptor 5 4 5 6 14 21 rings 6 10 11 15 16 19 20 rings 6 17 22 24 26 28 30 rings 6 18 23 25 27 29 31 rings 6 3 7 8 9 10 11 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F8AEA00000001 > 106.8031 > 50.832 > 10165383 225 17988927781522049082 10670039 82 18410016503709743780 11578080 2 13324921413137165097 12107698 1 18261669264754741682 12422481 6 18338244773440639897 12596602 18 16950273027860344512 12633257 1 17846497079799434864 12925494 130 18123466077249812161 12978246 48 18340193112688003784 13140716 1 18267583700713601156 13583140 156 17897150334908569186 13782708 43 14129877230138350104 14341114 176 18259706675116891634 14400156 162 17822858567934971250 14400156 266 17916308406685087951 14765038 42 18057893630926570144 14840074 17 18341054102679300745 14950920 106 17677038041545353898 14955137 171 18266191706329753689 15183329 4 12175636048257910562 15840311 113 17557729975477148473 15927050 60 17328883491248163868 16110190 28 18338802345963189504 17349148 13 12901546831913420763 17980427 23 18201168753986254015 18393751 57 18343024372257200931 19315092 285 15936951012314945688 20764821 26 18056732516619680520 3380486 145 18408320008659843927 350125 39 18411981334972283800 392239 28 18113905965527173667 44802255 64 12823294623946296800 469060 322 18192137416007416242 50009960 94 17317625506472671603 5081480 168 16699224677294884710 5104073 3 18262227804087869664 5252454 2 17917137364789360682 6004065 56 18409735084757778011 9981440 41 17764843837580395571 > 606.3 12.71 4.4 1.78 8.7 2.08 -0.1 0.84 7.92 1.07 -1.26 -2.5 -0.56 0.99 > 1340.831 > 322.3 > 2 5 10 $$$$